(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C29H23FN4O — CID 148782339

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19/h3-9,12-14,16-17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyOKNWYKGYAYZWGB-QZZDXIJXSA-N
MW462.53 g/mol
LogP5.72
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 148782339) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID148782339
Molecular FormulaC29H23FN4O
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C29H23FN4O/c1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19/h3-9,12-14,16-17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyOKNWYKGYAYZWGB-QZZDXIJXSA-N
XLogP5.72
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 148782339) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is OKNWYKGYAYZWGB-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H23FN4O/c1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19/h3-9,12-14,16-17,23H,10-11H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 148782339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).